Gaussian 09 GINC-KIMIK2064 CBGUSER 000081619 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.11579999999998 0 1 AuxInfo=1/0/N:11,12,13,7,8,9,10,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONN2N2C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s1;s5;s5;s6s7;s6s8;s2;s2;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15801.inp" -scrdir="/scratch/" chk=000081619.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 6 13 4 11 12 4 5 7 8 9 10 9 14 10 15 16 17 18 19 20 21 22 23 24 25 26 1.3612 1.4268 1.3699 1.4527 1.4489 1.2504 1.3984 1.3948 1.3948 1.3948 1.3948 1.3949 1.0869 1.3949 1.087 1.0866 1.0846 1.0935 1.0939 1.0933 1.0934 1.0935 1.0941 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 4 4 11 4 2 3 3 7 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 2 18 18 19 2 2 2 21 21 22 1 1 1 24 24 25 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 11 12 12 5 3 7 8 8 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.0704 122.4703 115.6707 118.5807 109.9657 114.3972 120.0048 119.9978 119.9974 120.0062 119.9918 120.0019 120.0004 120.5545 119.4451 120.0022 120.4877 119.5101 119.9998 120.3335 119.6666 119.9982 123.8485 116.1533 110.5534 109.215 109.0176 108.0243 110.4414 109.5679 108.9671 109.3048 109.9484 109.995 109.7667 108.8478 111.5549 111.5587 107.1689 112.2737 106.9615 106.9677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 13 13 6 6 6 11 12 4 4 4 12 12 12 4 4 4 11 11 11 5 4 4 3 3 8 8 3 3 7 7 1 1 10 10 1 1 9 9 5 5 14 14 5 5 15 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 13 13 13 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 9 10 24 25 26 3 3 18 19 20 18 19 20 21 22 23 21 22 23 2 7 8 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 17 179.9946 -0.0842 63.272 -63.1877 -179.9627 -0.0021 159.2242 -42.6274 -161.354 78.9573 158.7204 39.9939 -79.6948 -91.201 148.5672 29.1419 68.8762 -51.3556 -170.7809 -179.9248 90.0129 -89.9823 -179.9859 0.047 0.0093 -179.9577 179.9859 -0.0537 -0.0093 179.951 179.9101 -0.0776 -0.011 -179.9987 -179.9102 0.0846 0.011 -179.9942 0.0008 179.9886 179.9682 -0.044 -0.0008 -179.996 -179.9616 0.0433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 124 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 4928 LenP2D= 16642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.63D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00200 0.00453 0.00801 0.01323 0.02129 0.02150 0.02157 0.02158 0.02159 0.02162 0.02173 0.02196 0.02229 0.02528 0.03940 0.07095 0.07329 0.07390 0.07635 0.07821 0.09940 0.10690 0.14781 0.15511 0.15802 0.15898 0.15962 0.15995 0.16005 0.16014 0.16030 0.16131 0.16246 0.16289 0.16445 0.22002 0.22359 0.23608 0.24077 0.24603 0.25054 0.26256 0.29766 0.31930 0.33998 0.34202 0.34224 0.34283 0.34339 0.34373 0.34380 0.34432 0.34619 0.35176 0.35212 0.35328 0.35693 0.37911 0.38352 0.40019 0.42350 0.42827 0.44341 0.45383 0.45937 0.47061 0.47397 0.50230 0.53609 0.58681 0.83954 RFO step: Lambda=-2.61575661D-08. 1 2 0.00116747 0.00000077 0.00000762 0.00000760 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.65719 2.76503 2.57842 2.77934 2.76438 2.49173 2.70352 2.68890 2.68686 2.67842 2.68233 2.65347 2.06925 2.66348 2.06816 2.06761 2.06870 2.08937 2.08198 2.08998 2.09274 2.09249 2.07999 2.09346 2.09354 2.07886 2.05020 2.13093 2.02727 2.12494 1.98438 1.97164 2.01603 2.19643 2.07072 2.01432 2.17553 2.09333 2.11215 2.06308 2.10796 2.10698 2.07740 2.09880 2.09137 2.07213 2.11968 2.09181 2.11016 2.08122 1.92875 1.89526 1.93077 1.92195 1.86626 1.92101 1.94382 1.94296 1.88055 1.89172 1.90178 1.90233 1.94478 1.94466 1.83573 1.91040 1.91348 1.91342 -3.13871 0.00288 1.06378 -1.07552 3.13579 0.00193 3.13285 -1.01971 -3.12953 1.04375 2.13315 0.02333 -2.08658 -2.07385 2.09591 0.01095 1.05711 -1.05632 -3.14127 3.13794 3.13652 -0.00565 3.14131 -0.00060 0.00025 3.14153 -3.14111 0.00027 -0.00012 3.14126 3.14140 -0.00010 -0.00020 3.14149 -3.14126 0.00063 0.00033 -3.14096 -0.00010 3.14140 -3.14136 0.00013 -0.00017 3.14113 -3.14155 -0.00025 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00008 0.00006 0.00003 -0.00003 0.00008 -0.00008 0.00003 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00000 -0.00008 -0.00006 0.00006 0.00003 0.00002 -0.00009 0.00006 0.00000 -0.00007 0.00006 -0.00005 0.00009 -0.00004 -0.00002 -0.00006 0.00008 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00003 0.00008 -0.00002 -0.00008 -0.00007 0.00001 0.00009 -0.00004 -0.00003 0.00001 0.00004 0.00003 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00002 -0.00029 -0.00041 0.00040 0.00035 0.00036 0.00060 0.00002 -0.00149 -0.00144 -0.00149 -0.00088 -0.00083 -0.00088 -0.00063 -0.00063 -0.00061 -0.00120 -0.00120 -0.00118 0.00036 0.00071 0.00078 -0.00003 0.00001 -0.00010 -0.00006 -0.00001 0.00007 0.00007 0.00014 -0.00003 0.00000 0.00008 0.00011 0.00001 0.00000 -0.00011 -0.00012 0.00002 0.00000 -0.00002 -0.00004 0.00004 0.00005 -0.00004 -0.00003 -0.00003 0.00011 -0.00002 -0.00007 -0.00001 0.00006 0.00004 0.00004 -0.00004 0.00006 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00003 -0.00012 0.00001 0.00011 -0.00016 -0.00003 -0.00004 -0.00001 0.00005 -0.00004 0.00003 0.00000 -0.00004 -0.00002 0.00006 -0.00001 -0.00005 0.00006 0.00001 -0.00011 0.00009 -0.00001 0.00004 -0.00003 0.00006 -0.00003 0.00004 -0.00007 0.00001 0.00000 -0.00003 0.00015 0.00001 -0.00004 -0.00002 -0.00007 -0.00007 -0.00004 -0.00005 0.00008 0.00004 0.00003 -0.00067 -0.00064 0.00059 0.00056 0.00057 -0.00030 0.00040 -0.00027 -0.00020 -0.00020 -0.00101 -0.00095 -0.00094 -0.00131 -0.00134 -0.00135 -0.00061 -0.00064 -0.00065 0.00005 0.00025 0.00022 0.00004 0.00000 0.00007 0.00003 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 0.00003 0.00002 0.00006 0.00006 -0.00003 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00004 0.00002 0.00008 0.00005 -0.00001 0.00002 0.00003 0.00012 -0.00004 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00011 -0.00007 -0.00003 0.00010 -0.00010 0.00000 -0.00001 -0.00010 0.00011 -0.00003 -0.00003 0.00007 -0.00009 0.00007 0.00002 -0.00003 -0.00011 0.00014 0.00001 -0.00010 0.00010 -0.00006 0.00007 0.00000 0.00014 -0.00006 -0.00004 -0.00013 0.00001 0.00009 -0.00007 0.00011 0.00002 0.00000 0.00001 -0.00007 -0.00006 -0.00002 -0.00003 0.00011 -0.00001 0.00001 -0.00096 -0.00105 0.00099 0.00091 0.00093 0.00030 0.00043 -0.00176 -0.00164 -0.00169 -0.00190 -0.00178 -0.00183 -0.00194 -0.00197 -0.00196 -0.00181 -0.00184 -0.00183 0.00041 0.00096 0.00100 0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00008 0.00002 0.00013 -0.00004 -0.00001 0.00005 0.00007 0.00004 0.00002 -0.00005 -0.00007 -0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00009 -0.00007 2.65721 2.76512 2.57847 2.77932 2.76440 2.49176 2.70364 2.68886 2.68684 2.67844 2.68229 2.65346 2.06924 2.66351 2.06816 2.06761 2.06868 2.08938 2.08198 2.08997 2.09272 2.09251 2.07999 2.09344 2.09351 2.07888 2.05009 2.13085 2.02725 2.12504 1.98428 1.97164 2.01602 2.19633 2.07083 2.01429 2.17550 2.09340 2.11206 2.06315 2.10798 2.10695 2.07729 2.09894 2.09138 2.07203 2.11978 2.09175 2.11022 2.08121 1.92889 1.89520 1.93073 1.92182 1.86627 1.92110 1.94376 1.94307 1.88057 1.89171 1.90179 1.90226 1.94472 1.94464 1.83570 1.91051 1.91347 1.91342 -3.13967 0.00183 1.06477 -1.07461 3.13672 0.00222 3.13327 -1.02147 -3.13117 1.04206 2.13125 0.02155 -2.08840 -2.07579 2.09394 0.00899 1.05530 -1.05816 3.14008 3.13835 3.13748 -0.00465 3.14132 -0.00059 0.00022 3.14150 -3.14113 0.00035 -0.00009 3.14139 3.14136 -0.00012 -0.00015 3.14156 -3.14122 0.00065 0.00028 -3.14103 -0.00010 3.14137 -3.14137 0.00010 -0.00015 3.14116 3.14155 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000010 0.003915 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.063849e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 3 3 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 6 13 4 11 12 4 5 7 8 9 10 9 14 10 15 16 17 18 19 20 21 22 23 24 25 26 1.4061 1.4632 1.3644 1.4708 1.4628 1.3186 1.4306 1.4229 1.4218 1.4174 1.4194 1.4042 1.095 1.4095 1.0944 1.0941 1.0947 1.1056 1.1017 1.106 1.1074 1.1073 1.1007 1.1078 1.1079 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 4 4 11 4 2 3 3 7 1 1 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 2 18 18 19 2 2 2 21 21 22 1 1 1 24 24 25 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 11 12 12 5 3 7 8 8 9 10 10 9 14 14 10 15 15 7 16 16 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.4679 122.0931 116.1541 121.7499 113.6964 112.9666 115.5101 125.8464 118.6435 115.4122 124.6489 119.9389 121.0174 118.2055 120.7771 120.7212 119.0264 120.2524 119.8269 118.7242 121.4488 119.852 120.9031 119.2449 110.5093 108.5905 110.6251 110.1199 106.9289 110.0657 111.3729 111.3233 107.7473 108.3874 108.9642 108.9954 111.4279 111.4208 105.1795 109.458 109.6342 109.6308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 13 13 6 6 6 11 12 4 4 4 12 12 12 4 4 4 11 11 11 5 4 4 3 3 8 8 3 3 7 7 1 1 10 10 1 1 9 9 5 5 14 14 5 5 15 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 6 6 13 13 13 4 4 11 11 11 11 11 11 12 12 12 12 12 12 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 9 10 24 25 26 3 3 18 19 20 18 19 20 21 22 23 21 22 23 2 7 8 9 14 9 14 10 15 10 15 7 16 7 16 8 17 8 17 6 16 6 16 6 17 6 -179.8348 0.1653 60.9502 -61.6227 179.6676 0.1104 179.4989 -58.425 -179.309 59.8024 122.2205 1.3365 -119.5521 -118.8226 120.0868 0.6275 60.5681 -60.5225 180.0183 179.7908 179.7096 -0.3237 179.9838 -0.0344 0.0146 179.9965 -179.9726 0.0153 -0.0069 179.981 179.9887 -0.0059 -0.0114 179.994 -179.9811 0.0361 0.0189 -179.9638 -0.0055 179.9889 -179.9869 0.0075 -0.0097 179.9733 180.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:11,12,13,7,8,9,10,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONN2N2C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s1;s5;s5;s6s7;s6s8;s2;s2;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.452634 0.000000 5.549381 2.203489 0.000000 6.090276 1.369929 1.250414 0.000000 4.150943 3.438782 1.398438 2.171020 0.000000 1.361208 6.116508 4.188173 4.762278 2.789735 0.000000 3.658729 4.268412 2.419093 3.034135 1.394821 2.415967 0.000000 3.658591 4.269043 2.419018 3.033805 1.394833 2.415932 2.415879 0.000000 2.386910 5.568938 3.693900 4.264894 2.415989 1.394804 1.394917 2.789650 0.000000 2.386723 5.569432 3.693867 4.264673 2.416021 1.394786 2.789693 1.394917 2.415879 0.000000 8.215283 1.452721 2.667750 2.474661 4.065268 6.854278 4.912533 4.913972 6.273828 6.274964 0.000000 8.287072 1.448914 3.479026 2.386582 4.534124 7.007524 5.155039 5.368111 6.391288 6.564364 2.494728 0.000000 1.426764 8.192244 6.327419 6.847296 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2.789590 6.223515 4.699760 4.868978 3.445807 2.193001 3.918833 2.166227 3.453842 1.094709 7.225963 6.864138 2.584387 5.013582 2.495668 4.348399 0.000000 8.092195 2.127221 2.643304 2.797711 3.985922 6.728100 4.568202 5.082772 5.950778 6.359236 1.105649 3.301412 9.072732 4.170326 5.130579 6.607626 7.225259 0.000000 9.404847 2.100030 3.738372 3.365625 5.167825 8.007068 5.959671 6.076084 7.350750 7.449719 1.101736 2.599582 10.279739 5.640019 5.871446 8.077208 8.208438 1.809509 0.000000 8.117194 2.128912 2.664414 2.808477 4.009093 6.752843 4.592177 5.105106 5.975317 6.382894 1.105971 3.287303 9.096748 4.192625 5.150282 6.631708 7.248360 1.777009 1.809175 0.000000 9.411257 2.132391 4.223326 3.141920 5.384728 8.035812 6.587508 5.716107 7.812358 7.094055 2.886462 1.107428 9.957015 6.686003 5.090042 8.747123 7.557927 3.839470 2.671898 3.377215 0.000000 9.423064 2.131680 4.232478 3.149017 5.394972 8.047135 6.600381 5.723683 7.825503 7.102628 2.885325 1.107300 9.967741 6.700043 5.093962 8.761508 7.564588 3.403890 2.654223 3.825220 1.796144 0.000000 8.322780 2.081591 3.717770 2.406295 4.576046 6.990506 5.940033 4.556666 7.010667 5.883327 3.449916 1.100682 8.707454 6.290746 3.744027 8.034934 6.203617 4.094706 3.660420 4.086774 1.797260 1.797505 0.000000 2.133669 8.325947 6.571936 6.970552 5.193881 2.775471 5.120798 4.219150 4.093709 2.873533 9.186867 9.063202 1.107812 6.129580 4.751126 4.522479 2.375309 9.170269 10.218208 9.017313 9.659324 9.835367 8.439450 0.000000 2.133612 8.335023 6.580073 6.980838 5.201687 2.780149 5.127140 4.227225 4.098341 2.880570 9.193929 9.076031 1.107851 6.135721 4.759471 4.525358 2.381494 9.000980 10.222886 9.201328 9.839492 9.682464 8.453182 1.808934 0.000000 2.047943 9.494597 7.556750 8.140276 6.127012 3.330469 5.716847 5.367443 4.434465 3.964264 10.217237 10.356650 1.100087 6.611770 6.060407 4.493705 3.678228 10.030726 11.287175 10.054119 11.034837 11.047140 9.804137 1.804558 1.804553 0.000000 2.6776564 0.2986961 0.2701189 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 4887 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.41D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -589.159950162172 -589.205016741415 -0.045066579243 -589.284549747506 -0.079533006091 -588.934831721290 0.349718026216 -589.328262593142 -0.393430871851 -589.362002454503 -0.033739861361 -589.362720590640 -0.000718136136 -589.362855690482 -0.000135099842 -589.362866710838 -0.000011020357 -589.362868370550 -0.000001659712 -589.362926408281 -0.000058037731 -589.362926425140 -0.000000016859 -589.362926493345 -0.000000068206 -589.362926652988 -0.000000159642 -589.362926667074 -0.000000014086 -589.362926667309 -0.000000000236 -589.362926667339 -0.000000000029 -589.362926667358 -0.000000000020 -589.362926667 18 5.875235045846e+02 -2.885643940780e+03 9.531246568806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.54311778e-01 -4.97905041e-01 -2.62860135e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025099203 0.027618144 -0.003113625 0.003585029 -0.013759955 -0.006133081 0.011559400 -0.003404319 0.057000587 -0.049344030 0.007225393 -0.057802643 0.014686186 -0.005153553 0.005545894 -0.007087364 -0.013082981 0.000356464 0.003824001 0.009816856 0.000898053 0.001106949 -0.005480753 0.000826129 0.001963221 0.015085383 0.000914179 -0.011758486 -0.016929242 0.002004736 -0.001186502 -0.001449865 0.000955940 0.002291929 -0.004426931 -0.002131959 0.018468349 -0.003059174 -0.003529532 -0.004303111 0.003446881 0.000978139 -0.004264258 -0.004026195 0.000574460 0.004756576 0.003776580 -0.000919214 0.006481188 -0.001856823 -0.001399039 0.005397364 0.000410687 0.004161187 -0.006558088 -0.000617319 -0.002235689 -0.001459218 0.006415378 0.011527468 -0.006116235 0.010483861 -0.004144920 -0.007003604 -0.001692420 -0.001849145 0.003679434 0.000765933 -0.002809139 -0.004559522 -0.007552207 -0.003599398 -0.003140638 -0.007901020 0.004384890 0.003882227 0.005347660 -0.000460742 0.057802643 0.013132090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.391544431775 -589.391580949764 -0.000036517989 -589.391581110668 -0.000000160904 -589.391581118431 -0.000000007763 -589.391581245002 -0.000000126571 -589.391581254885 -0.000000009883 -589.391581255094 -0.000000000209 -589.391581255141 -0.000000000047 -589.391581255144 -0.000000000003 -589.391581255 9 5.865797261685e+02 -2.853798737501e+03 9.379131584605e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 402653184 MDV= 327571322 LenX= 327571322 LenY= 327546545 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785253 -14.056506 -14.053322 -14.002599 -9.954358 -9.945767 -9.933814 -9.926597 -9.919003 -9.899744 -9.894931 -9.893974 -9.893400 -0.968214 -0.960033 -0.840208 -0.763783 -0.697557 -0.671807 -0.668678 -0.651404 -0.611490 -0.553837 -0.533410 -0.501397 -0.474903 -0.456616 -0.438148 -0.427530 -0.415838 -0.406564 -0.388973 -0.379352 -0.370823 -0.365934 -0.365295 -0.351023 -0.347418 -0.339486 -0.320368 -0.312859 -0.298674 -0.271840 -0.271359 -0.220163 -0.212420 -0.180872 -0.161884 -0.065062 -0.026214 0.013320 0.050264 0.076042 0.095088 0.096816 0.101638 0.107088 0.123191 0.131313 0.142367 0.150893 0.152998 0.158830 0.162879 0.172697 0.172897 0.179187 0.184951 0.187121 0.204746 0.217975 0.222968 0.236183 0.237852 0.249797 0.257226 0.282258 0.289457 0.293815 0.296133 0.300931 0.305376 0.311468 0.343190 0.344424 0.357363 0.366731 0.372451 0.377413 0.385806 0.403154 0.404241 0.408076 0.427381 0.438796 0.444517 0.454282 0.469813 0.492772 0.495979 0.534252 0.546335 0.563805 0.594683 0.624376 0.632249 0.647605 0.658642 0.666074 0.687071 0.696558 0.723832 0.730695 0.787659 0.789881 0.843644 0.866815 0.873559 0.893499 0.922079 0.960462 0.976696 1.014546 1.021926 1.024141 1.048841 1.053867 1.067755 1.083375 1.095364 1.102279 1.117394 1.156294 1.167829 1.181923 1.203255 1.282010 1.316773 1.328732 1.465771 1.482953 1.519717 1.797563 22.280976 22.504852 22.517653 22.551041 22.558656 22.585824 22.640034 22.717520 22.785805 31.361509 31.508520 31.583412 41.565631 29.116555 22.047806 22.047225 22.045539 15.957249 15.958375 15.957774 15.957665 15.955467 15.954881 15.954642 15.954810 15.954859 2.069983 2.539894 1.979022 1.595488 1.776884 1.592872 1.493993 1.693912 1.762671 1.564710 1.633901 1.546825 1.312075 1.682418 1.402392 1.098658 1.453731 1.153472 1.248762 1.317289 1.306455 1.031597 1.232214 1.178402 1.192628 1.684819 1.256750 1.691390 1.721838 2.006445 1.538879 1.273610 1.628073 1.979642 1.785325 1.970605 1.427728 1.871203 1.888023 1.484959 1.221186 1.286808 1.397365 1.291736 1.839836 1.795698 0.971244 0.965785 1.247441 1.269728 1.504456 1.310707 1.185738 1.755494 1.669911 0.690379 1.756309 0.897559 1.682789 1.117501 1.724348 1.967495 2.005342 1.650733 1.285497 1.301191 1.625486 1.396734 2.073341 1.759116 1.338025 2.143416 1.654001 1.478979 2.421852 1.937353 1.648785 2.333668 1.554799 1.855122 1.468470 2.065072 2.505554 2.545040 2.000867 2.197567 1.555738 1.987055 2.451042 2.218952 2.413668 1.952568 2.981234 2.541710 2.171961 2.363893 1.973311 2.395653 2.412022 2.259686 2.407025 2.769109 2.378044 2.895260 3.072918 3.064370 2.781551 2.835824 2.958684 2.627532 2.787547 2.493822 2.496466 3.033797 2.610502 2.689626 2.534984 2.667933 2.959108 2.790966 2.721802 2.644054 2.714928 2.854094 3.190633 2.955614 3.447782 3.355824 4.127364 5.369628 57.411315 57.393277 57.390910 57.405608 57.398068 57.407712 57.392808 57.397816 57.382204 80.106380 80.058413 80.049978 105.841395 5.865797261685D+02 PT2633S 2017-06-12T14:38:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C H H H H H H H H H H H H H 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-0.00565 -0.00573 -0.00905 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85936 0.94537 0.90137 1.00776 1.21279 1.20787 0.22171 0.39023 0.38746 1.15925 0.83111 0.83556 0.64854 0.89826 1.07948 1.06594 0.03599 0.25524 0.23651 1.15984 0.83012 0.88919 0.85046 0.93150 0.97150 0.97385 0.09511 0.23981 0.22317 1.16008 0.82998 0.91383 0.85443 0.85399 0.96870 0.97981 0.00064 0.24135 0.23302 1.17438 0.81408 0.76621 0.35361 0.84108 0.86870 0.87415 0.01201 0.07423 0.05856 1.17447 0.81405 0.77687 0.31560 0.75398 0.88334 0.88925 -0.02633 0.05775 0.04797 1.17440 0.81408 0.75427 0.54290 0.92099 0.84096 0.84717 0.04963 0.19846 0.19283 1.17436 0.81407 0.74909 0.55737 0.91957 0.84483 0.85238 0.04232 0.17964 0.17841 1.17434 0.81414 0.74945 0.53917 0.92591 0.84847 0.85481 0.06414 0.18421 0.18220 1.17432 0.81413 0.74576 0.52956 0.91791 0.85693 0.86052 0.02425 0.20621 0.19648 1.17425 0.81442 0.73807 0.67894 0.91948 0.88697 0.88308 0.19464 0.16747 0.16225 1.17425 0.81445 0.73805 0.68027 0.91215 0.89606 0.88280 0.16981 0.17165 0.16260 1.17435 0.81432 0.74800 0.68562 0.90089 0.86854 0.86569 0.19306 0.14424 0.14337 0.51315 0.24350 0.51232 0.23128 0.51201 0.24014 0.51598 0.24876 0.50592 0.23681 0.51217 0.27259 0.50601 0.23805 0.51084 0.26123 0.51087 0.26130 0.50769 0.23465 0.51179 0.26855 0.51178 0.26851 0.51328 0.24389 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C H H H H H H H H H H H H H -0.266266 -0.045874 -0.164562 -0.035825 0.162987 0.313052 -0.335703 -0.312045 -0.336851 -0.326079 -0.619576 -0.602107 -0.538089 0.243348 0.256408 0.247853 0.235259 0.257266 0.215242 0.255934 0.227923 0.227838 0.257660 0.219662 0.219718 0.242827 0.00000 -8.66242892e-01 -5.77918600e-01 -6.38699898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2018 -1.4689 -1.6234 3.1050 -50.7106 -75.7579 -75.7481 -4.5255 -3.7599 4.9893 16.6949 -8.3523 -8.3426 -4.5255 -3.7599 4.9893 -47.4344 2.2894 -8.2992 4.1855 -30.5619 -36.2208 1.7137 2.4325 -1.9792 3.6848 -3674.9621 -341.0142 -365.0655 -75.3221 -130.0137 23.3139 -115.3778 -46.9062 -112.7934 -767.8775 -777.0087 -105.2152 -2.4647 -9.0964 18.5625 0 -589.3915813 9.437E-9 1.938E-5 12.4122566,-6.2097629,-6.2024937,-3.3645833,-2.7953838,3.7094192 C01 [X(C9H13N3O1)] -0.8662429 -0.5779186 -0.6386999 @ -0.000035399 0.000057144 -0.000002033 -0.000047710 -0.000024416 0.000018536 -0.000026782 0.000024153 0.000024091 0.000007951 -0.000016397 -0.000017587 0.000058661 -0.000014719 -0.000020221 0.000018603 -0.000038851 -0.000002120 -0.000005842 0.000009674 0.000013812 -0.000017498 -0.000007484 -0.000000353 -0.000042593 0.000007343 0.000019452 0.000044217 0.000021448 0.000004136 0.000039159 0.000006294 -0.000022671 0.000017721 0.000012520 -0.000001163 -0.000000995 -0.000053669 -0.000022069 0.000000116 -0.000005730 0.000000362 -0.000009805 0.000008668 0.000000566 0.000010469 -0.000004492 -0.000000532 -0.000006178 0.000001156 0.000001087 -0.000011829 -0.000004668 -0.000003592 -0.000001706 -0.000007754 0.000002234 -0.000002644 0.000005742 0.000007685 -0.000003519 -0.000002615 -0.000005352 0.000005840 -0.000006558 -0.000008756 -0.000000404 0.000000502 -0.000011353 0.000005684 0.000017281 0.000011709 0.000000836 0.000013123 0.000004949 0.000003647 0.000002306 0.000009182 166.11579999999998 AuxInfo=1/0/N:11,12,13,7,8,9,10,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONN2N2C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s1;s5;s5;s6s7;s6s8;s2;s2;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000081619 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11579999999998 0 1 AuxInfo=1/0/N:11,12,13,7,8,9,10,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONN2N2C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s1;s5;s5;s6s7;s6s8;s2;s2;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7673.inp" -scrdir="/scratch/" chk=000081619-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000032 0.034286 0.010613 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.963304e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.9142749312 156 364 156 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:11,12,13,7,8,9,10,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONN2N2C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s1;s5;s5;s6s7;s6s8;s2;s2;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.728337 0.000000 5.668467 2.237034 0.000000 6.408844 1.364441 1.318567 0.000000 4.245427 3.531433 1.430642 2.302521 0.000000 1.406123 6.324189 4.268928 5.011234 2.842361 0.000000 3.685796 4.650497 2.413463 3.581919 1.422906 2.441376 0.000000 3.766902 4.157692 2.539830 2.793746 1.421824 2.448062 2.446599 0.000000 2.386748 5.939092 3.722190 4.760962 2.460776 1.417357 1.404154 2.828377 0.000000 2.502293 5.563743 3.808090 4.200916 2.460828 1.419429 2.824185 1.409455 2.455972 0.000000 8.317253 1.470762 2.660541 2.481373 4.090895 6.923359 4.858421 5.071514 6.249099 6.420438 0.000000 8.733021 1.462847 3.571481 2.400254 4.702654 7.353172 5.952523 5.002479 7.160937 6.393705 2.562684 0.000000 1.463193 8.445475 6.567436 7.085715 5.145978 2.452774 4.892791 4.299734 3.725659 2.890985 9.222568 9.273974 0.000000 4.563842 4.700067 2.577304 3.884904 2.167143 3.440417 1.095003 3.430948 2.178121 3.919018 4.567134 6.110790 5.864023 0.000000 4.670753 3.813871 2.798005 2.509566 2.174716 3.442656 3.436291 1.094420 3.922765 2.176835 4.975609 4.368504 4.963478 4.329036 0.000000 2.565466 6.834557 4.597614 5.730029 3.459663 2.167166 2.184467 3.922296 1.094132 3.438734 6.982204 8.118977 4.025253 2.535327 5.016713 0.000000 2.789591 6.223515 4.699760 4.868978 3.445807 2.193002 3.918832 2.166228 3.453842 1.094710 7.225963 6.864138 2.584387 5.013583 2.495667 4.348399 0.000000 8.092195 2.127222 2.643304 2.797711 3.985923 6.728100 4.568202 5.082773 5.950778 6.359235 1.105650 3.301413 9.072733 4.170327 5.130580 6.607626 7.225259 0.000000 9.404848 2.100031 3.738373 3.365625 5.167825 8.007069 5.959671 6.076084 7.350750 7.449719 1.101736 2.599582 10.279740 5.640020 5.871446 8.077208 8.208438 1.809509 0.000000 8.117194 2.128913 2.664414 2.808476 4.009093 6.752843 4.592177 5.105105 5.975317 6.382893 1.105971 3.287303 9.096748 4.192625 5.150282 6.631707 7.248359 1.777010 1.809176 0.000000 9.411258 2.132391 4.223326 3.141920 5.384729 8.035813 6.587509 5.716107 7.812359 7.094056 2.886462 1.107428 9.957016 6.686004 5.090043 8.747123 7.557927 3.839471 2.671898 3.377216 0.000000 9.423064 2.131679 4.232478 3.149017 5.394972 8.047135 6.600381 5.723683 7.825503 7.102627 2.885325 1.107300 9.967741 6.700044 5.093962 8.761508 7.564588 3.403890 2.654223 3.825221 1.796144 0.000000 8.322781 2.081590 3.717770 2.406295 4.576047 6.990506 5.940033 4.556666 7.010667 5.883327 3.449916 1.100681 8.707455 6.290746 3.744028 8.034934 6.203618 4.094706 3.660420 4.086774 1.797259 1.797505 0.000000 2.133669 8.325947 6.571936 6.970552 5.193881 2.775471 5.120797 4.219150 4.093708 2.873534 9.186866 9.063202 1.107812 6.129580 4.751126 4.522478 2.375309 9.170270 10.218208 9.017313 9.659325 9.835367 8.439450 0.000000 2.133611 8.335022 6.580073 6.980838 5.201686 2.780149 5.127139 4.227225 4.098341 2.880570 9.193929 9.076031 1.107851 6.135720 4.759471 4.525357 2.381494 9.000980 10.222885 9.201327 9.839492 9.682463 8.453182 1.808934 0.000000 2.047943 9.494598 7.556750 8.140276 6.127012 3.330469 5.716846 5.367444 4.434465 3.964264 10.217237 10.356650 1.100087 6.611770 6.060407 4.493705 3.678228 10.030726 11.287176 10.054119 11.034838 11.047140 9.804138 1.804558 1.804553 0.000000 C9H13N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11579999999998 AuxInfo=1/0/N:11,12,13,7,8,9,10,5,6,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2/rA:26ONN2N2C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s2s3;s3;s1;s5;s5;s6s7;s6s8;s2;s2;s1;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6776568 0.2986961 0.2701189 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 4887 LenP2D= 16441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.41D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -589.184992350908 -589.163942392922 0.021049957986 -589.305631607242 -0.141689214319 -589.321916837219 -0.016285229978 -589.381655647220 -0.059738810000 -589.390318719791 -0.008663072571 -589.391344789207 -0.001026069416 -589.391485643713 -0.000140854506 -589.391501777250 -0.000016133537 -589.391579598357 -0.000077821107 -589.391579227437 0.000000370921 -589.391579814356 -0.000000586920 -589.391579815593 -0.000000001236 -589.391579826417 -0.000000010824 -589.391579830663 -0.000000004246 -589.391579830803 -0.000000000140 -589.391579830821 -0.000000000018 -589.391579830828 -0.000000000007 -589.391579831 18 5.865797154581e+02 -2.853798725877e+03 9.379131556570e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017303. IVT= 94054 IEndB= 94054 NGot= 4160749568 MDV= 4085667134 LenX= 4085667134 LenY= 4085642357 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749148 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930989. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 9.19D+02 2.69D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 3.91D+02 3.87D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 1.35D+00 1.22D-01. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 5.63D-04 3.08D-03. 52 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 5.56D-08 3.07D-05. 9 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 5.14D-12 2.95D-07. 1 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 7.55D-16 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.722 -3.156 118.452 0.033 0.123 64.160 507.596 -37.522 237.189 -0.092 0.393 96.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT651.100S 2017-06-13T07:20:36.000+02:00 -18.78525 -14.05650 -14.05332 -14.00260 -9.95436 -9.94577 -9.93381 -9.92660 -9.91901 -9.89974 -9.89494 -9.89398 -9.89340 -0.96821 -0.96003 -0.84021 -0.76379 -0.69756 -0.67181 -0.66868 -0.65140 -0.61149 -0.55384 -0.53341 -0.50140 -0.47491 -0.45661 -0.43815 -0.42753 -0.41584 -0.40657 -0.38897 -0.37935 -0.37082 -0.36593 -0.36530 -0.35102 -0.34742 -0.33949 -0.32037 -0.31286 -0.29867 -0.27184 -0.27136 -0.22016 -0.21242 -0.18087 -0.16188 -0.06506 -0.02621 0.01332 0.05028 0.07604 0.09510 0.09682 0.10164 0.10708 0.12320 0.13132 0.14234 0.15090 0.15300 0.15883 0.16287 0.17269 0.17291 0.17918 0.18496 0.18713 0.20474 0.21794 0.22296 0.23621 0.23785 0.24980 0.25722 0.28226 0.28943 0.29379 0.29616 0.30095 0.30540 0.31150 0.34317 0.34443 0.35739 0.36676 0.37245 0.37739 0.38586 0.40316 0.40427 0.40808 0.42741 0.43879 0.44451 0.45429 0.46982 0.49278 0.49603 0.53426 0.54633 0.56381 0.59469 0.62438 0.63224 0.64758 0.65864 0.66605 0.68706 0.69654 0.72383 0.73066 0.78766 0.78986 0.84363 0.86681 0.87357 0.89351 0.92206 0.96047 0.97670 1.01453 1.02195 1.02414 1.04885 1.05376 1.06775 1.08338 1.09536 1.10228 1.11740 1.15630 1.16784 1.18192 1.20326 1.28200 1.31678 1.32874 1.46576 1.48292 1.51972 1.79759 22.28098 22.50485 22.51765 22.55104 22.55865 22.58582 22.64003 22.71752 22.78580 31.36151 31.50852 31.58341 41.56563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C H H H H H H H H H H H H H -0.266311 -0.045926 -0.164598 -0.035801 0.163035 0.313210 -0.335738 -0.312149 -0.336851 -0.326033 -0.619556 -0.601975 -0.537995 0.243350 0.256431 0.247828 0.235193 0.257264 0.215233 0.255937 0.227900 0.227810 0.257622 0.219631 0.219689 0.242800 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N C C C C C C C C C -0.266311 -0.045926 -0.164598 -0.035801 0.163035 0.313210 -0.092388 -0.055718 -0.089022 -0.090841 0.108877 0.111357 0.144125 0.00000 8.73992156e-01 -8.53370132e-01 1.70719597e-03 2.60722455e+02 -3.15647830e+00 1.18452335e+02 3.32732728e-02 1.23011408e-01 6.41599969e+01 -8.1283 -5.1651 -0.0009 -0.0008 -0.0005 0.8890 22.7746 52.9655 66.7044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5382 52.8836 66.6883 88.1481 101.0642 135.6836 180.1904 202.6632 219.8839 257.8660 261.6499 311.1843 368.6050 394.8803 404.1023 419.0299 480.2664 533.1852 534.8302 583.4481 635.9562 733.3374 743.6253 812.3560 815.3078 841.1893 898.8856 952.0022 965.2882 987.8357 995.0130 1036.2041 1055.1258 1086.3251 1105.8978 1112.7626 1126.1661 1152.4117 1159.1448 1196.7555 1227.8035 1278.8706 1297.7567 1329.6236 1349.0738 1372.4296 1415.6031 1428.0950 1437.3551 1438.3290 1439.2140 1466.4254 1468.5702 1472.5356 1482.7457 1488.6601 1492.5694 1577.7246 1614.6854 2956.3336 2961.7571 2980.5184 3033.1446 3042.4675 3056.0639 3111.9841 3117.9689 3121.7221 3143.2937 3147.2864 3166.0623 3172.0642 2.6605 2.8656 1.8586 3.9241 2.5538 1.3931 1.7355 3.4034 1.3984 2.0529 4.1207 3.7437 7.4106 5.7578 3.0004 3.2372 3.7527 2.4380 5.4756 5.1134 6.7983 3.7633 5.4873 1.2788 5.1870 1.6370 5.0939 1.3719 1.3407 8.1998 2.5671 1.4690 2.2932 1.2471 1.2755 1.2599 1.3345 1.3021 1.3881 2.6326 4.2817 2.2659 1.7729 3.7745 6.4068 5.6549 1.1504 3.6449 1.2135 1.1976 1.0980 1.0500 1.0460 1.1030 1.1488 1.3818 1.4733 7.7839 6.3281 1.0331 1.0361 1.0336 1.1017 1.1038 1.0997 1.1006 1.0970 1.0990 1.0870 1.0879 1.0952 1.0969 0.0008 0.0047 0.0049 0.0180 0.0154 0.0151 0.0332 0.0824 0.0398 0.0804 0.1662 0.2136 0.5932 0.5290 0.2887 0.3349 0.5100 0.4084 0.9228 1.0256 1.6200 1.1924 1.7878 0.4972 2.0315 0.6825 2.4250 0.7326 0.7360 4.7144 1.4975 0.9293 1.5042 0.8671 0.9191 0.9191 0.9972 1.0188 1.0989 2.2215 3.8030 2.1834 1.7592 3.9315 6.8701 6.2756 1.3583 4.3798 1.4772 1.4598 1.3400 1.3303 1.3291 1.4092 1.4881 1.8042 1.9338 11.4159 9.7207 5.3199 5.3547 5.4100 5.9716 6.0199 6.0514 6.2800 6.2838 6.3102 6.3275 6.3492 6.4685 6.5031 0.0199 5.9636 0.5745 3.5204 1.0000 2.6522 9.7034 0.4630 1.0103 0.4409 1.7084 0.6058 1.0379 0.0059 1.5250 0.0061 5.2016 24.4257 65.5478 5.9514 1.7484 1.8163 8.5246 6.3487 0.0222 77.6987 16.3947 1.4632 0.0137 50.1541 18.6915 38.9070 146.4054 0.1195 11.9050 0.2275 0.4758 7.1390 21.6403 62.6886 229.8308 3.8519 9.8160 86.7832 248.3755 9.0988 27.0535 1.9459 23.1794 16.5241 16.9502 13.0165 11.4189 105.8946 73.9474 112.7037 7.9228 2.2349 62.1991 89.9543 111.6981 66.5460 41.6032 53.0723 22.9692 12.5622 15.3330 30.6400 14.2785 4.7890 13.9602 7.8156 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 0.23 0.00 0.00 -0.05 0.00 0.00 0.17 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.19 -0.20 -0.02 -0.12 0.00 0.00 -0.44 0.21 0.02 -0.12 -0.15 0.11 0.34 0.15 -0.10 0.35 0.00 0.00 0.23 0.02 -0.08 -0.11 -0.02 0.08 -0.11 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 0.02 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